1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one

C19H30N2O3 — CID 109031180

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
SMILESCCCCCNCCC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H30N2O3/c1-4-5-6-9-20-10-7-19(22)21-11-8-15-12-17(23-2)18(24-3)13-16(15)14-21/h12-13,20H,4-11,14H2,1-3H3
InChIKeyMGXLQJVSJSDPOE-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.76
Rot. Bonds9

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one (PubChem CID 109031180) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
PubChem CID109031180
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
SMILESCCCCCNCCC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H30N2O3/c1-4-5-6-9-20-10-7-19(22)21-11-8-15-12-17(23-2)18(24-3)13-16(15)14-21/h12-13,20H,4-11,14H2,1-3H3
InChIKeyMGXLQJVSJSDPOE-UHFFFAOYSA-N
XLogP2.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-amino-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]acetamide
CID 119321444
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide
CID 113153433
1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
CID 111761416
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one
CID 119125918
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one
CID 109031194
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one
CID 119125906
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one (CID 109031180) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one is CCCCCNCCC(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one?
The InChIKey is MGXLQJVSJSDPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-4-5-6-9-20-10-7-19(22)21-11-8-15-12-17(23-2)18(24-3)13-16(15)14-21/h12-13,20H,4-11,14H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one is sourced from PubChem (CID 109031180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).